REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2iyv_1_A DATA FIRST_RESID 2 DATA SEQUENCE APKAVLVGLP GSGKSTIGRR LAKALGVGLL DTDVAIEQRT GRSIADIFAT DATA SEQUENCE DGEQEFRRIE EDVVRAALAD HDGVLSLGGG AVTSPGVRAA LAGHTVVYLE DATA SEQUENCE ISAAEGVRRT GGNTVRPLLA GPDRAEKYRA LMAKRAPLYR RVATMRVDTN DATA SEQUENCE RRNPGAVVRH ILSRLQVPSP SEAATLEHXX XH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.637 177.584 0.088 0.000 1.274 2 A CA 0.000 52.121 52.037 0.140 0.000 0.836 2 A CB 0.000 19.107 19.000 0.178 0.000 0.831 3 P HA 0.145 nan 4.420 nan 0.000 0.266 3 P C 0.421 177.753 177.300 0.053 0.000 1.195 3 P CA -0.062 63.066 63.100 0.047 0.000 0.768 3 P CB 0.622 32.373 31.700 0.086 0.000 0.838 4 K N 1.382 121.785 120.400 0.005 0.000 2.147 4 K HA 0.047 4.368 4.320 0.003 0.000 0.205 4 K C 0.756 177.381 176.600 0.042 0.000 1.049 4 K CA 1.155 57.452 56.287 0.017 0.000 0.936 4 K CB -0.322 32.176 32.500 -0.004 0.000 0.722 4 K HN 0.579 nan 8.250 nan 0.000 0.446 5 A N 0.078 122.928 122.820 0.051 0.000 2.566 5 A HA 0.506 4.828 4.320 0.003 0.000 0.297 5 A C -1.247 176.374 177.584 0.062 0.000 1.059 5 A CA -0.737 51.336 52.037 0.060 0.000 0.691 5 A CB 1.674 20.705 19.000 0.050 0.000 1.282 5 A HN -0.131 nan 8.150 nan 0.000 0.401 6 V N 2.914 122.862 119.914 0.057 0.000 2.370 6 V HA 0.436 4.557 4.120 0.003 0.000 0.283 6 V C -0.238 175.877 176.094 0.035 0.000 1.023 6 V CA -0.308 62.014 62.300 0.036 0.000 0.857 6 V CB 1.146 32.976 31.823 0.010 0.000 0.985 6 V HN 0.710 nan 8.190 nan 0.000 0.443 7 L N 6.295 127.532 121.223 0.023 0.000 2.289 7 L HA 0.763 5.105 4.340 0.003 0.000 0.285 7 L C -0.180 176.677 176.870 -0.023 0.000 1.049 7 L CA -0.649 54.197 54.840 0.011 0.000 0.804 7 L CB 1.581 43.646 42.059 0.010 0.000 1.195 7 L HN 0.605 nan 8.230 nan 0.000 0.428 8 V N -0.143 119.736 119.914 -0.058 0.000 2.962 8 V HA 1.110 5.232 4.120 0.003 0.000 0.313 8 V C -0.116 175.757 176.094 -0.368 0.000 1.099 8 V CA -0.213 61.960 62.300 -0.212 0.000 0.971 8 V CB 1.666 33.375 31.823 -0.190 0.000 1.028 8 V HN 0.945 nan 8.190 nan 0.000 0.430 9 G N 1.428 109.761 108.800 -0.778 0.000 2.336 9 G HA2 0.363 4.324 3.960 0.003 0.000 0.300 9 G HA3 0.363 4.324 3.960 0.003 0.000 0.300 9 G C -1.430 173.266 174.900 -0.341 0.000 1.375 9 G CA -0.778 43.935 45.100 -0.645 0.000 0.885 9 G HN 0.996 nan 8.290 nan 0.000 0.599 10 L N 0.738 121.963 121.223 0.004 0.000 2.476 10 L HA 0.347 4.689 4.340 0.003 0.000 0.255 10 L C -1.753 175.183 176.870 0.110 0.000 1.218 10 L CA -1.538 53.383 54.840 0.135 0.000 0.819 10 L CB 0.646 42.819 42.059 0.191 0.000 1.119 10 L HN 0.260 nan 8.230 nan 0.000 0.485 11 P HA 0.056 nan 4.420 nan 0.000 0.264 11 P C 0.549 177.975 177.300 0.210 0.000 1.193 11 P CA 0.772 63.965 63.100 0.156 0.000 0.763 11 P CB 0.675 32.480 31.700 0.174 0.000 0.810 12 G N 2.563 111.431 108.800 0.114 0.000 2.199 12 G HA2 -0.318 3.644 3.960 0.003 0.000 0.254 12 G HA3 -0.318 3.644 3.960 0.003 0.000 0.254 12 G C 1.249 176.181 174.900 0.054 0.000 0.982 12 G CA 0.553 45.699 45.100 0.076 0.000 0.632 12 G HN 0.582 nan 8.290 nan 0.000 0.529 13 S N -0.336 115.400 115.700 0.061 0.000 2.447 13 S HA 0.367 4.838 4.470 0.003 0.000 0.233 13 S C 2.136 176.736 174.600 -0.001 0.000 1.006 13 S CA 1.636 59.852 58.200 0.026 0.000 0.957 13 S CB 0.058 63.270 63.200 0.020 0.000 0.773 13 S HN 2.420 nan 8.310 nan 0.000 0.507 14 G N 0.876 109.679 108.800 0.005 0.000 2.151 14 G HA2 -0.168 3.794 3.960 0.003 0.000 0.140 14 G HA3 -0.168 3.794 3.960 0.003 0.000 0.140 14 G C 0.588 175.488 174.900 0.001 0.000 1.020 14 G CA 0.099 45.199 45.100 -0.000 0.000 0.688 14 G HN 0.432 nan 8.290 nan 0.000 0.500 15 K N 0.523 120.924 120.400 0.001 0.000 2.074 15 K HA -0.099 4.222 4.320 0.003 0.000 0.209 15 K C 2.703 179.308 176.600 0.009 0.000 1.048 15 K CA 1.809 58.097 56.287 0.001 0.000 0.926 15 K CB -0.210 32.288 32.500 -0.003 0.000 0.713 15 K HN 0.362 nan 8.250 nan 0.000 0.444 16 S N 0.082 115.788 115.700 0.011 0.000 2.345 16 S HA -0.118 4.353 4.470 0.003 0.000 0.219 16 S C 1.999 176.606 174.600 0.012 0.000 1.031 16 S CA 1.775 59.982 58.200 0.012 0.000 0.984 16 S CB -0.310 62.898 63.200 0.013 0.000 0.874 16 S HN 0.259 nan 8.310 nan 0.000 0.451 17 T N 2.965 117.525 114.554 0.009 0.000 2.737 17 T HA 0.026 4.377 4.350 0.003 0.000 0.265 17 T C 1.793 176.498 174.700 0.009 0.000 1.038 17 T CA 1.366 63.471 62.100 0.008 0.000 1.144 17 T CB -0.279 68.592 68.868 0.004 0.000 0.866 17 T HN 0.301 nan 8.240 nan 0.000 0.434 18 I N 1.636 122.210 120.570 0.008 0.000 2.315 18 I HA -0.019 4.152 4.170 0.003 0.000 0.248 18 I C 2.892 179.020 176.117 0.018 0.000 1.117 18 I CA 1.092 62.398 61.300 0.011 0.000 1.404 18 I CB -1.972 36.032 38.000 0.007 0.000 1.071 18 I HN 0.295 nan 8.210 nan 0.000 0.419 19 G N 1.164 109.975 108.800 0.019 0.000 2.491 19 G HA2 -0.274 3.687 3.960 0.003 0.000 0.218 19 G HA3 -0.274 3.687 3.960 0.003 0.000 0.218 19 G C 1.934 176.850 174.900 0.028 0.000 1.180 19 G CA 0.590 45.706 45.100 0.026 0.000 0.774 19 G HN 0.309 nan 8.290 nan 0.000 0.562 20 R N -0.513 120.000 120.500 0.022 0.000 2.073 20 R HA 0.044 4.386 4.340 0.003 0.000 0.234 20 R C 2.726 179.038 176.300 0.021 0.000 1.134 20 R CA 0.967 57.080 56.100 0.022 0.000 0.952 20 R CB -0.322 29.988 30.300 0.017 0.000 0.850 20 R HN 0.178 nan 8.270 nan 0.000 0.433 21 R N 0.815 121.325 120.500 0.018 0.000 2.092 21 R HA -0.100 4.241 4.340 0.003 0.000 0.231 21 R C 2.219 178.531 176.300 0.019 0.000 1.119 21 R CA 0.916 57.025 56.100 0.016 0.000 0.970 21 R CB -0.225 30.084 30.300 0.013 0.000 0.864 21 R HN 0.116 nan 8.270 nan 0.000 0.440 22 L N 0.579 121.816 121.223 0.022 0.000 2.044 22 L HA -0.006 4.336 4.340 0.003 0.000 0.205 22 L C 2.240 179.124 176.870 0.025 0.000 1.075 22 L CA 2.032 56.886 54.840 0.024 0.000 0.747 22 L CB -0.677 41.399 42.059 0.029 0.000 0.903 22 L HN 0.115 nan 8.230 nan 0.000 0.435 23 A N -0.603 122.235 122.820 0.030 0.000 1.933 23 A HA -0.230 4.091 4.320 0.003 0.000 0.218 23 A C 2.315 179.914 177.584 0.024 0.000 1.175 23 A CA 1.932 53.988 52.037 0.032 0.000 0.628 23 A CB -0.499 18.530 19.000 0.047 0.000 0.814 23 A HN 0.509 nan 8.150 nan 0.000 0.444 24 K N -0.359 120.054 120.400 0.022 0.000 2.057 24 K HA -0.045 4.277 4.320 0.003 0.000 0.207 24 K C 2.300 178.908 176.600 0.014 0.000 1.049 24 K CA 1.132 57.430 56.287 0.017 0.000 0.931 24 K CB -0.316 32.194 32.500 0.015 0.000 0.714 24 K HN 0.434 nan 8.250 nan 0.000 0.440 25 A N 1.124 123.952 122.820 0.014 0.000 1.930 25 A HA -0.091 4.231 4.320 0.003 0.000 0.217 25 A C 1.992 179.581 177.584 0.009 0.000 1.175 25 A CA 1.206 53.250 52.037 0.011 0.000 0.627 25 A CB -0.432 18.576 19.000 0.013 0.000 0.815 25 A HN 0.168 nan 8.150 nan 0.000 0.443 26 L N -1.176 120.053 121.223 0.010 0.000 2.509 26 L HA 0.167 4.508 4.340 0.003 0.000 0.222 26 L C 1.515 178.387 176.870 0.003 0.000 1.123 26 L CA 0.446 55.289 54.840 0.005 0.000 0.856 26 L CB -0.317 41.745 42.059 0.005 0.000 0.985 26 L HN 0.557 nan 8.230 nan 0.000 0.456 27 G N 1.536 110.340 108.800 0.007 0.000 2.314 27 G HA2 -0.206 3.756 3.960 0.003 0.000 0.292 27 G HA3 -0.206 3.756 3.960 0.003 0.000 0.292 27 G C -0.039 174.863 174.900 0.004 0.000 1.059 27 G CA 0.439 45.543 45.100 0.007 0.000 0.982 27 G HN 0.303 nan 8.290 nan 0.000 0.505 28 V N -2.595 117.322 119.914 0.006 0.000 3.126 28 V HA 1.028 5.150 4.120 0.003 0.000 0.314 28 V C 0.887 176.999 176.094 0.030 0.000 1.138 28 V CA -0.393 61.905 62.300 -0.003 0.000 1.034 28 V CB 1.695 33.498 31.823 -0.034 0.000 1.075 28 V HN 1.364 nan 8.190 nan 0.000 0.442 29 G N 0.461 109.289 108.800 0.046 0.000 2.569 29 G HA2 0.528 4.490 3.960 0.003 0.000 0.249 29 G HA3 0.528 4.490 3.960 0.003 0.000 0.249 29 G C -1.060 173.991 174.900 0.252 0.000 1.216 29 G CA -0.324 44.870 45.100 0.156 0.000 0.845 29 G HN 1.115 nan 8.290 nan 0.000 0.568 30 L N 1.688 123.021 121.223 0.183 0.000 2.356 30 L HA 0.634 4.976 4.340 0.003 0.000 0.277 30 L C -0.983 175.885 176.870 -0.003 0.000 0.996 30 L CA -0.930 53.986 54.840 0.128 0.000 0.822 30 L CB 1.681 43.780 42.059 0.067 0.000 1.256 30 L HN 0.371 nan 8.230 nan 0.000 0.413 31 L N 4.799 125.949 121.223 -0.122 0.000 2.385 31 L HA 0.544 4.885 4.340 0.003 0.000 0.273 31 L C -1.506 175.295 176.870 -0.114 0.000 0.990 31 L CA -0.289 54.409 54.840 -0.236 0.000 0.821 31 L CB 1.897 43.598 42.059 -0.596 0.000 1.279 31 L HN 0.698 nan 8.230 nan 0.000 0.412 32 D N 2.071 122.428 120.400 -0.071 0.000 2.278 32 D HA 0.183 4.824 4.640 0.003 0.000 0.245 32 D C 1.005 177.289 176.300 -0.026 0.000 1.052 32 D CA -0.098 53.883 54.000 -0.031 0.000 0.834 32 D CB 2.218 43.015 40.800 -0.006 0.000 1.194 32 D HN 0.724 nan 8.370 nan 0.000 0.481 33 T N 0.770 115.317 114.554 -0.012 0.000 2.915 33 T HA -0.124 4.228 4.350 0.003 0.000 0.269 33 T C 1.060 175.777 174.700 0.028 0.000 1.071 33 T CA 0.854 62.948 62.100 -0.010 0.000 1.132 33 T CB 0.096 68.956 68.868 -0.014 0.000 0.878 33 T HN 0.243 nan 8.240 nan 0.000 0.479 34 D N 1.145 121.586 120.400 0.068 0.000 2.117 34 D HA -0.011 4.630 4.640 0.003 0.000 0.198 34 D C 2.329 178.678 176.300 0.081 0.000 0.982 34 D CA 0.680 54.752 54.000 0.120 0.000 0.828 34 D CB -0.421 40.456 40.800 0.128 0.000 0.967 34 D HN 0.302 nan 8.370 nan 0.000 0.464 35 V N 1.438 121.378 119.914 0.043 0.000 2.295 35 V HA -0.234 3.888 4.120 0.003 0.000 0.246 35 V C 2.529 178.631 176.094 0.014 0.000 1.049 35 V CA 1.824 64.139 62.300 0.026 0.000 1.024 35 V CB -0.806 31.022 31.823 0.008 0.000 0.648 35 V HN 0.181 nan 8.190 nan 0.000 0.447 36 A N -0.296 122.521 122.820 -0.006 0.000 1.972 36 A HA -0.183 4.139 4.320 0.003 0.000 0.219 36 A C 2.171 179.748 177.584 -0.012 0.000 1.169 36 A CA 1.874 53.897 52.037 -0.022 0.000 0.635 36 A CB -0.562 18.409 19.000 -0.049 0.000 0.810 36 A HN 0.532 nan 8.150 nan 0.000 0.446 37 I N -0.470 120.102 120.570 0.004 0.000 2.179 37 I HA -0.256 3.916 4.170 0.003 0.000 0.242 37 I C 2.504 178.641 176.117 0.033 0.000 1.088 37 I CA 1.603 62.907 61.300 0.006 0.000 1.357 37 I CB -0.391 37.627 38.000 0.030 0.000 1.051 37 I HN 0.420 nan 8.210 nan 0.000 0.409 38 E N 0.368 120.601 120.200 0.056 0.000 2.110 38 E HA -0.259 4.093 4.350 0.003 0.000 0.193 38 E C 2.195 178.812 176.600 0.027 0.000 0.988 38 E CA 1.031 57.462 56.400 0.052 0.000 0.804 38 E CB -0.130 29.604 29.700 0.056 0.000 0.745 38 E HN 0.578 nan 8.360 nan 0.000 0.458 39 Q N 0.166 119.975 119.800 0.016 0.000 2.167 39 Q HA -0.145 4.196 4.340 0.003 0.000 0.202 39 Q C 2.129 178.129 176.000 0.001 0.000 0.970 39 Q CA 0.970 56.777 55.803 0.006 0.000 0.855 39 Q CB -0.018 28.719 28.738 -0.003 0.000 0.911 39 Q HN -0.041 nan 8.270 nan 0.000 0.438 40 R N 0.179 120.677 120.500 -0.004 0.000 2.210 40 R HA -0.033 4.309 4.340 0.003 0.000 0.203 40 R C 1.788 178.084 176.300 -0.007 0.000 1.010 40 R CA 1.622 57.716 56.100 -0.011 0.000 1.008 40 R CB 0.077 30.364 30.300 -0.023 0.000 0.923 40 R HN 0.297 nan 8.270 nan 0.000 0.469 41 T N -5.125 109.429 114.554 0.001 0.000 2.969 41 T HA 0.241 4.593 4.350 0.003 0.000 0.250 41 T C 1.363 176.072 174.700 0.014 0.000 1.021 41 T CA 0.310 62.413 62.100 0.006 0.000 1.003 41 T CB 0.347 69.223 68.868 0.013 0.000 1.040 41 T HN 0.231 nan 8.240 nan 0.000 0.492 42 G N 2.108 110.918 108.800 0.018 0.000 2.179 42 G HA2 -0.270 3.691 3.960 0.003 0.000 0.257 42 G HA3 -0.270 3.691 3.960 0.003 0.000 0.257 42 G C -0.026 174.890 174.900 0.027 0.000 1.010 42 G CA 0.201 45.313 45.100 0.020 0.000 0.736 42 G HN 0.754 nan 8.290 nan 0.000 0.513 43 R N 0.142 120.665 120.500 0.039 0.000 2.670 43 R HA 0.616 4.958 4.340 0.003 0.000 0.289 43 R C 0.622 176.964 176.300 0.071 0.000 0.965 43 R CA -0.051 56.080 56.100 0.051 0.000 0.899 43 R CB 1.626 31.959 30.300 0.055 0.000 1.173 43 R HN 0.417 nan 8.270 nan 0.000 0.456 44 S N 2.512 118.253 115.700 0.067 0.000 2.579 44 S HA 0.095 4.566 4.470 0.003 0.000 0.275 44 S C 1.554 176.226 174.600 0.119 0.000 1.345 44 S CA -0.700 57.546 58.200 0.077 0.000 1.031 44 S CB 0.529 63.760 63.200 0.051 0.000 0.892 44 S HN 0.482 nan 8.310 nan 0.000 0.529 45 I N 1.765 122.416 120.570 0.135 0.000 2.163 45 I HA -0.205 3.966 4.170 0.003 0.000 0.243 45 I C 2.868 179.073 176.117 0.147 0.000 1.085 45 I CA 1.961 63.370 61.300 0.182 0.000 1.347 45 I CB -2.394 35.669 38.000 0.104 0.000 1.044 45 I HN 0.888 nan 8.210 nan 0.000 0.408 46 A N 0.605 123.459 122.820 0.057 0.000 1.908 46 A HA -0.229 4.093 4.320 0.003 0.000 0.218 46 A C 2.001 179.639 177.584 0.090 0.000 1.181 46 A CA 2.070 54.123 52.037 0.027 0.000 0.627 46 A CB -0.629 18.360 19.000 -0.018 0.000 0.818 46 A HN 0.366 nan 8.150 nan 0.000 0.445 47 D N -0.070 120.381 120.400 0.085 0.000 2.144 47 D HA -0.084 4.557 4.640 0.003 0.000 0.200 47 D C 1.850 178.212 176.300 0.104 0.000 0.978 47 D CA 1.055 55.103 54.000 0.080 0.000 0.833 47 D CB -0.316 40.520 40.800 0.060 0.000 0.961 47 D HN 0.549 nan 8.370 nan 0.000 0.470 48 I N -0.156 120.498 120.570 0.141 0.000 2.179 48 I HA -0.254 3.918 4.170 0.003 0.000 0.242 48 I C 2.103 178.285 176.117 0.108 0.000 1.088 48 I CA 0.796 62.178 61.300 0.137 0.000 1.357 48 I CB -0.285 37.854 38.000 0.232 0.000 1.051 48 I HN -0.106 nan 8.210 nan 0.000 0.409 49 F N 1.087 121.039 119.950 0.003 0.000 2.095 49 F HA -0.256 4.273 4.527 0.003 0.000 0.298 49 F C 2.635 178.426 175.800 -0.015 0.000 1.104 49 F CA 1.733 59.710 58.000 -0.040 0.000 1.232 49 F CB -0.565 38.343 39.000 -0.154 0.000 0.987 49 F HN 0.005 nan 8.300 nan 0.000 0.475 50 A N -1.634 121.299 122.820 0.189 0.000 1.930 50 A HA -0.174 4.147 4.320 0.003 0.000 0.217 50 A C 2.193 179.820 177.584 0.070 0.000 1.175 50 A CA 2.275 54.374 52.037 0.103 0.000 0.627 50 A CB -1.121 17.918 19.000 0.066 0.000 0.815 50 A HN 0.362 nan 8.150 nan 0.000 0.443 51 T N -1.668 112.924 114.554 0.064 0.000 2.939 51 T HA -0.014 4.337 4.350 0.003 0.000 0.254 51 T C 1.274 175.992 174.700 0.030 0.000 1.041 51 T CA 1.370 63.494 62.100 0.041 0.000 1.142 51 T CB -0.193 68.698 68.868 0.038 0.000 0.874 51 T HN 0.387 nan 8.240 nan 0.000 0.452 52 D N -0.079 120.337 120.400 0.027 0.000 2.388 52 D HA 0.334 4.976 4.640 0.003 0.000 0.208 52 D C 1.110 177.407 176.300 -0.005 0.000 1.035 52 D CA 0.929 54.932 54.000 0.006 0.000 0.875 52 D CB 0.514 41.311 40.800 -0.005 0.000 0.984 52 D HN 0.602 nan 8.370 nan 0.000 0.508 53 G N 1.387 110.188 108.800 0.002 0.000 2.699 53 G HA2 -0.250 3.711 3.960 0.003 0.000 0.686 53 G HA3 -0.250 3.711 3.960 0.003 0.000 0.686 53 G C 0.496 175.339 174.900 -0.095 0.000 1.301 53 G CA 0.013 45.114 45.100 0.002 0.000 0.816 53 G HN 0.106 nan 8.290 nan 0.000 0.595 54 E N -0.449 119.721 120.200 -0.049 0.000 2.110 54 E HA -0.171 4.181 4.350 0.003 0.000 0.193 54 E C 2.366 178.909 176.600 -0.095 0.000 0.988 54 E CA 1.821 58.133 56.400 -0.147 0.000 0.804 54 E CB -0.067 29.718 29.700 0.142 0.000 0.745 54 E HN 0.456 nan 8.360 nan 0.000 0.458 55 Q N 0.357 120.133 119.800 -0.040 0.000 2.084 55 Q HA -0.198 4.144 4.340 0.003 0.000 0.202 55 Q C 2.007 177.968 176.000 -0.065 0.000 0.978 55 Q CA 1.638 57.420 55.803 -0.036 0.000 0.844 55 Q CB -0.210 28.516 28.738 -0.020 0.000 0.898 55 Q HN 0.297 nan 8.270 nan 0.000 0.426 56 E N 0.054 120.211 120.200 -0.071 0.000 2.152 56 E HA -0.131 4.221 4.350 0.003 0.000 0.192 56 E C 1.664 178.187 176.600 -0.128 0.000 0.983 56 E CA 0.553 56.903 56.400 -0.083 0.000 0.818 56 E CB -0.445 29.221 29.700 -0.056 0.000 0.758 56 E HN 0.251 nan 8.360 nan 0.000 0.467 57 F N 1.331 121.093 119.950 -0.314 0.000 2.095 57 F HA -0.187 4.342 4.527 0.003 0.000 0.298 57 F C 1.969 177.619 175.800 -0.250 0.000 1.104 57 F CA 1.709 59.469 58.000 -0.400 0.000 1.232 57 F CB -0.061 38.369 39.000 -0.949 0.000 0.987 57 F HN -0.024 nan 8.300 nan 0.000 0.475 58 R N 0.346 120.720 120.500 -0.210 0.000 2.096 58 R HA -0.117 4.225 4.340 0.003 0.000 0.235 58 R C 2.410 178.579 176.300 -0.218 0.000 1.127 58 R CA 0.909 56.898 56.100 -0.184 0.000 0.968 58 R CB -0.972 29.306 30.300 -0.036 0.000 0.861 58 R HN 0.285 nan 8.270 nan 0.000 0.440 59 R N 1.405 121.797 120.500 -0.180 0.000 2.080 59 R HA -0.055 4.287 4.340 0.003 0.000 0.236 59 R C 2.248 178.435 176.300 -0.188 0.000 1.137 59 R CA 1.436 57.447 56.100 -0.147 0.000 0.943 59 R CB -0.608 29.628 30.300 -0.106 0.000 0.846 59 R HN 0.219 nan 8.270 nan 0.000 0.431 60 I N 0.739 121.158 120.570 -0.252 0.000 2.226 60 I HA -0.252 3.920 4.170 0.003 0.000 0.245 60 I C 2.631 178.561 176.117 -0.311 0.000 1.100 60 I CA 1.578 62.725 61.300 -0.256 0.000 1.374 60 I CB -0.406 37.433 38.000 -0.267 0.000 1.057 60 I HN 0.362 nan 8.210 nan 0.000 0.413 61 E N 1.140 121.041 120.200 -0.499 0.000 2.058 61 E HA -0.320 4.031 4.350 0.003 0.000 0.194 61 E C 2.120 178.587 176.600 -0.221 0.000 0.997 61 E CA 1.691 57.836 56.400 -0.425 0.000 0.801 61 E CB -0.060 29.299 29.700 -0.569 0.000 0.746 61 E HN 0.480 nan 8.360 nan 0.000 0.450 62 E N 0.073 120.162 120.200 -0.184 0.000 2.077 62 E HA -0.232 4.120 4.350 0.003 0.000 0.193 62 E C 1.631 178.175 176.600 -0.093 0.000 0.989 62 E CA 1.555 57.889 56.400 -0.111 0.000 0.800 62 E CB 0.011 29.658 29.700 -0.088 0.000 0.746 62 E HN 0.278 nan 8.360 nan 0.000 0.452 63 D N -0.085 120.253 120.400 -0.104 0.000 2.144 63 D HA -0.129 4.512 4.640 0.003 0.000 0.199 63 D C 2.035 178.290 176.300 -0.075 0.000 0.984 63 D CA 0.924 54.877 54.000 -0.079 0.000 0.834 63 D CB -0.018 40.735 40.800 -0.079 0.000 0.955 63 D HN 0.124 nan 8.370 nan 0.000 0.465 64 V N 0.576 120.432 119.914 -0.096 0.000 2.358 64 V HA -0.169 3.952 4.120 0.003 0.000 0.246 64 V C 2.633 178.684 176.094 -0.071 0.000 1.047 64 V CA 0.849 63.099 62.300 -0.082 0.000 1.035 64 V CB -0.253 31.512 31.823 -0.096 0.000 0.658 64 V HN 0.043 nan 8.190 nan 0.000 0.452 65 V N -0.133 119.734 119.914 -0.077 0.000 2.358 65 V HA -0.240 3.882 4.120 0.003 0.000 0.246 65 V C 2.580 178.637 176.094 -0.063 0.000 1.047 65 V CA 2.018 64.277 62.300 -0.069 0.000 1.035 65 V CB -0.722 31.063 31.823 -0.065 0.000 0.658 65 V HN 0.463 nan 8.190 nan 0.000 0.452 66 R N -0.069 120.400 120.500 -0.051 0.000 2.096 66 R HA -0.094 4.248 4.340 0.003 0.000 0.235 66 R C 2.428 178.717 176.300 -0.019 0.000 1.127 66 R CA 1.376 57.458 56.100 -0.031 0.000 0.968 66 R CB -0.552 29.735 30.300 -0.022 0.000 0.861 66 R HN 0.540 nan 8.270 nan 0.000 0.440 67 A N 1.229 124.034 122.820 -0.025 0.000 1.877 67 A HA -0.132 4.190 4.320 0.003 0.000 0.216 67 A C 2.358 179.941 177.584 -0.003 0.000 1.186 67 A CA 1.757 53.787 52.037 -0.012 0.000 0.620 67 A CB -0.664 18.323 19.000 -0.021 0.000 0.822 67 A HN 0.397 nan 8.150 nan 0.000 0.443 68 A N -0.392 122.415 122.820 -0.021 0.000 1.930 68 A HA 0.011 4.333 4.320 0.003 0.000 0.217 68 A C 2.139 179.735 177.584 0.020 0.000 1.175 68 A CA 1.388 53.421 52.037 -0.007 0.000 0.627 68 A CB -0.587 18.379 19.000 -0.057 0.000 0.815 68 A HN 0.468 nan 8.150 nan 0.000 0.443 69 L N -0.903 120.294 121.223 -0.044 0.000 2.131 69 L HA -0.193 4.149 4.340 0.003 0.000 0.210 69 L C 2.992 179.899 176.870 0.062 0.000 1.092 69 L CA 1.030 55.807 54.840 -0.105 0.000 0.759 69 L CB -0.427 41.467 42.059 -0.275 0.000 0.903 69 L HN 0.455 nan 8.230 nan 0.000 0.435 70 A N -0.646 122.212 122.820 0.064 0.000 1.930 70 A HA -0.127 4.194 4.320 0.003 0.000 0.215 70 A C 1.794 179.423 177.584 0.075 0.000 1.176 70 A CA 1.476 53.562 52.037 0.082 0.000 0.632 70 A CB -0.149 18.883 19.000 0.054 0.000 0.819 70 A HN 0.320 nan 8.150 nan 0.000 0.445 71 D N -2.043 118.401 120.400 0.074 0.000 2.388 71 D HA 0.111 4.753 4.640 0.003 0.000 0.208 71 D C 0.124 176.494 176.300 0.118 0.000 1.035 71 D CA 0.356 54.401 54.000 0.075 0.000 0.875 71 D CB -0.099 40.736 40.800 0.059 0.000 0.984 71 D HN 0.521 nan 8.370 nan 0.000 0.508 72 H N 0.754 119.831 119.070 0.012 0.000 2.473 72 H HA 0.222 4.778 4.556 0.001 0.000 0.327 72 H C -0.160 175.181 175.328 0.022 0.000 1.105 72 H CA -0.008 56.046 56.048 0.011 0.000 1.280 72 H CB 1.179 30.940 29.762 -0.001 0.000 1.450 72 H HN -0.344 nan 8.280 nan 0.000 0.492 73 D N 2.153 122.287 120.400 -0.445 0.000 2.398 73 D HA 0.176 4.818 4.640 0.003 0.000 0.210 73 D C 1.109 177.177 176.300 -0.386 0.000 1.094 73 D CA 0.551 54.378 54.000 -0.288 0.000 0.839 73 D CB 0.781 41.490 40.800 -0.152 0.000 0.963 73 D HN 0.723 nan 8.370 nan 0.000 0.506 74 G N -0.423 107.879 108.800 -0.830 0.000 3.134 74 G HA2 0.421 4.383 3.960 0.003 0.000 0.158 74 G HA3 0.421 4.383 3.960 0.003 0.000 0.158 74 G C -0.436 174.403 174.900 -0.103 0.000 1.334 74 G CA -0.217 44.647 45.100 -0.394 0.000 1.001 74 G HN -0.023 nan 8.290 nan 0.000 0.600 75 V N 0.593 120.576 119.914 0.116 0.000 2.481 75 V HA 0.520 4.642 4.120 0.003 0.000 0.286 75 V C -0.649 175.588 176.094 0.239 0.000 1.042 75 V CA -0.449 61.938 62.300 0.144 0.000 0.928 75 V CB 1.315 33.193 31.823 0.092 0.000 0.986 75 V HN 0.457 nan 8.190 nan 0.000 0.462 76 L N 5.191 126.504 121.223 0.150 0.000 2.356 76 L HA 0.686 5.028 4.340 0.003 0.000 0.277 76 L C 0.132 177.022 176.870 0.032 0.000 0.996 76 L CA 0.129 55.017 54.840 0.080 0.000 0.822 76 L CB 2.048 44.150 42.059 0.072 0.000 1.256 76 L HN 0.756 nan 8.230 nan 0.000 0.413 77 S N 5.357 121.063 115.700 0.010 0.000 2.451 77 S HA 0.729 5.201 4.470 0.003 0.000 0.301 77 S C -0.468 174.134 174.600 0.004 0.000 1.116 77 S CA -0.852 57.352 58.200 0.007 0.000 1.093 77 S CB 1.126 64.331 63.200 0.009 0.000 1.017 77 S HN 0.577 nan 8.310 nan 0.000 0.482 78 L N 2.832 124.059 121.223 0.007 0.000 2.307 78 L HA 0.536 4.877 4.340 0.003 0.000 0.282 78 L C 1.214 178.114 176.870 0.050 0.000 1.051 78 L CA -0.907 53.948 54.840 0.024 0.000 0.804 78 L CB 0.947 43.023 42.059 0.029 0.000 1.197 78 L HN 1.011 nan 8.230 nan 0.000 0.431 79 G N 1.360 110.208 108.800 0.080 0.000 2.474 79 G HA2 0.143 4.104 3.960 0.003 0.000 0.233 79 G HA3 0.143 4.104 3.960 0.003 0.000 0.233 79 G C 1.073 176.059 174.900 0.143 0.000 1.278 79 G CA 0.167 45.341 45.100 0.123 0.000 0.861 79 G HN 0.929 nan 8.290 nan 0.000 0.567 80 G N 1.103 109.988 108.800 0.143 0.000 2.450 80 G HA2 -0.031 3.931 3.960 0.003 0.000 0.220 80 G HA3 -0.031 3.931 3.960 0.003 0.000 0.220 80 G C 1.499 176.531 174.900 0.221 0.000 1.130 80 G CA 1.271 46.485 45.100 0.191 0.000 0.760 80 G HN 1.029 nan 8.290 nan 0.000 0.557 81 G N -0.058 108.852 108.800 0.183 0.000 3.088 81 G HA2 0.357 4.319 3.960 0.003 0.000 0.217 81 G HA3 0.357 4.319 3.960 0.003 0.000 0.217 81 G C 1.687 176.674 174.900 0.144 0.000 1.159 81 G CA 1.077 46.270 45.100 0.155 0.000 0.760 81 G HN 0.537 nan 8.290 nan 0.000 0.550 82 A N 1.006 123.915 122.820 0.148 0.000 1.940 82 A HA -0.042 4.280 4.320 0.003 0.000 0.219 82 A C 2.559 180.176 177.584 0.054 0.000 1.176 82 A CA 2.072 54.163 52.037 0.090 0.000 0.631 82 A CB -0.673 18.369 19.000 0.071 0.000 0.814 82 A HN 0.888 nan 8.150 nan 0.000 0.446 83 V N -1.507 118.446 119.914 0.064 0.000 3.241 83 V HA -0.120 4.001 4.120 0.003 0.000 0.269 83 V C 2.141 178.217 176.094 -0.029 0.000 1.151 83 V CA 2.143 64.453 62.300 0.016 0.000 1.158 83 V CB -2.026 29.801 31.823 0.007 0.000 0.764 83 V HN 0.693 nan 8.190 nan 0.000 0.508 84 T N -2.364 112.179 114.554 -0.017 0.000 3.035 84 T HA 0.035 4.386 4.350 0.003 0.000 0.268 84 T C 1.033 175.726 174.700 -0.011 0.000 1.109 84 T CA 0.921 63.007 62.100 -0.024 0.000 1.119 84 T CB -0.498 68.369 68.868 -0.001 0.000 0.900 84 T HN 0.481 nan 8.240 nan 0.000 0.503 85 S N 3.407 119.105 115.700 -0.004 0.000 2.465 85 S HA 0.324 4.796 4.470 0.003 0.000 0.279 85 S C -1.621 172.971 174.600 -0.014 0.000 1.201 85 S CA -1.239 56.954 58.200 -0.010 0.000 1.053 85 S CB 1.544 64.734 63.200 -0.017 0.000 0.953 85 S HN 0.219 nan 8.310 nan 0.000 0.488 86 P HA -0.087 nan 4.420 nan 0.000 0.216 86 P C 1.608 178.903 177.300 -0.009 0.000 1.150 86 P CA 0.908 64.000 63.100 -0.012 0.000 0.837 86 P CB -0.025 31.668 31.700 -0.012 0.000 0.786 87 G N -0.466 108.327 108.800 -0.012 0.000 2.422 87 G HA2 -0.196 3.766 3.960 0.003 0.000 0.218 87 G HA3 -0.196 3.766 3.960 0.003 0.000 0.218 87 G C 1.606 176.501 174.900 -0.009 0.000 1.140 87 G CA 0.512 45.605 45.100 -0.011 0.000 0.775 87 G HN 0.172 nan 8.290 nan 0.000 0.545 88 V N 0.709 120.615 119.914 -0.012 0.000 2.358 88 V HA -0.147 3.974 4.120 0.003 0.000 0.246 88 V C 2.915 179.012 176.094 0.005 0.000 1.047 88 V CA 1.832 64.126 62.300 -0.009 0.000 1.035 88 V CB -0.438 31.379 31.823 -0.010 0.000 0.658 88 V HN 0.327 nan 8.190 nan 0.000 0.452 89 R N 0.319 120.822 120.500 0.005 0.000 2.096 89 R HA -0.133 4.208 4.340 0.003 0.000 0.235 89 R C 2.425 178.738 176.300 0.022 0.000 1.127 89 R CA 1.481 57.589 56.100 0.012 0.000 0.968 89 R CB -0.623 29.677 30.300 0.000 0.000 0.861 89 R HN 0.537 nan 8.270 nan 0.000 0.440 90 A N 1.475 124.305 122.820 0.017 0.000 1.902 90 A HA -0.090 4.232 4.320 0.003 0.000 0.217 90 A C 2.412 180.022 177.584 0.042 0.000 1.181 90 A CA 1.628 53.679 52.037 0.023 0.000 0.623 90 A CB -0.606 18.402 19.000 0.013 0.000 0.818 90 A HN 0.384 nan 8.150 nan 0.000 0.443 91 A N -0.411 122.432 122.820 0.040 0.000 1.972 91 A HA -0.012 4.310 4.320 0.003 0.000 0.219 91 A C 2.112 179.772 177.584 0.126 0.000 1.169 91 A CA 1.423 53.498 52.037 0.062 0.000 0.635 91 A CB -0.556 18.457 19.000 0.022 0.000 0.810 91 A HN 0.473 nan 8.150 nan 0.000 0.446 92 L N -0.448 120.833 121.223 0.096 0.000 2.201 92 L HA -0.017 4.325 4.340 0.003 0.000 0.212 92 L C 1.671 178.678 176.870 0.228 0.000 1.105 92 L CA 0.176 55.103 54.840 0.145 0.000 0.775 92 L CB -0.584 41.516 42.059 0.069 0.000 0.913 92 L HN 0.389 nan 8.230 nan 0.000 0.440 93 A N 0.254 123.154 122.820 0.133 0.000 2.545 93 A HA 0.340 4.661 4.320 0.003 0.000 0.253 93 A C 1.334 178.945 177.584 0.045 0.000 1.074 93 A CA 0.833 52.917 52.037 0.079 0.000 0.760 93 A CB -0.415 18.612 19.000 0.045 0.000 1.005 93 A HN 0.588 nan 8.150 nan 0.000 0.506 94 G N 1.820 110.625 108.800 0.007 0.000 2.259 94 G HA2 -0.172 3.790 3.960 0.003 0.000 0.217 94 G HA3 -0.172 3.790 3.960 0.003 0.000 0.217 94 G C 0.338 175.148 174.900 -0.149 0.000 1.001 94 G CA 0.231 45.279 45.100 -0.087 0.000 0.627 94 G HN 0.960 nan 8.290 nan 0.000 0.501 95 H N 0.913 119.994 119.070 0.019 0.000 2.603 95 H HA 0.428 4.985 4.556 0.002 0.000 0.370 95 H C 0.057 175.401 175.328 0.026 0.000 1.225 95 H CA 0.898 56.959 56.048 0.022 0.000 1.410 95 H CB 0.710 30.488 29.762 0.026 0.000 1.495 95 H HN 0.098 nan 8.280 nan 0.000 0.602 96 T N 2.637 117.289 114.554 0.163 0.000 2.723 96 T HA 0.235 4.587 4.350 0.003 0.000 0.297 96 T C 0.037 174.802 174.700 0.108 0.000 0.925 96 T CA -0.464 61.699 62.100 0.105 0.000 1.030 96 T CB -0.224 68.692 68.868 0.079 0.000 0.905 96 T HN 0.184 nan 8.240 nan 0.000 0.502 97 V N 5.140 125.114 119.914 0.098 0.000 2.376 97 V HA 0.337 4.459 4.120 0.003 0.000 0.287 97 V C -0.046 176.106 176.094 0.097 0.000 1.015 97 V CA -0.839 61.515 62.300 0.090 0.000 0.834 97 V CB 1.689 33.566 31.823 0.090 0.000 1.001 97 V HN 0.629 nan 8.190 nan 0.000 0.428 98 V N 5.632 125.600 119.914 0.089 0.000 2.350 98 V HA 0.304 4.426 4.120 0.003 0.000 0.276 98 V C -0.591 175.581 176.094 0.131 0.000 1.028 98 V CA -0.694 61.667 62.300 0.101 0.000 0.860 98 V CB 1.256 33.123 31.823 0.074 0.000 0.990 98 V HN 0.745 nan 8.190 nan 0.000 0.453 99 Y N 6.535 126.833 120.300 -0.005 0.000 2.425 99 Y HA 0.499 5.051 4.550 0.003 0.000 0.347 99 Y C -0.228 175.643 175.900 -0.050 0.000 0.976 99 Y CA -1.700 56.374 58.100 -0.044 0.000 1.190 99 Y CB 0.806 39.275 38.460 0.015 0.000 1.136 99 Y HN 0.522 nan 8.280 nan 0.000 0.517 100 L N 7.204 128.445 121.223 0.031 0.000 2.342 100 L HA 0.257 4.598 4.340 0.003 0.000 0.285 100 L C 0.194 176.904 176.870 -0.267 0.000 1.095 100 L CA -0.030 54.736 54.840 -0.123 0.000 0.843 100 L CB 0.280 42.309 42.059 -0.051 0.000 1.201 100 L HN 0.559 nan 8.230 nan 0.000 0.445 101 E N 4.165 124.091 120.200 -0.457 0.000 2.301 101 E HA 0.591 4.942 4.350 0.003 0.000 0.275 101 E C -0.689 175.807 176.600 -0.172 0.000 1.030 101 E CA -0.423 55.691 56.400 -0.477 0.000 0.852 101 E CB 2.692 32.076 29.700 -0.527 0.000 1.060 101 E HN 0.440 nan 8.360 nan 0.000 0.401 102 I N 0.894 121.432 120.570 -0.053 0.000 2.918 102 I HA 0.171 4.342 4.170 0.003 0.000 0.301 102 I C -0.540 175.613 176.117 0.060 0.000 1.312 102 I CA -0.536 60.768 61.300 0.007 0.000 1.007 102 I CB 2.006 40.033 38.000 0.046 0.000 1.281 102 I HN 0.669 nan 8.210 nan 0.000 0.440 103 S N 4.785 120.507 115.700 0.037 0.000 2.614 103 S HA 0.463 4.934 4.470 0.003 0.000 0.265 103 S C 1.099 175.749 174.600 0.082 0.000 1.303 103 S CA 0.128 58.361 58.200 0.054 0.000 1.000 103 S CB 1.674 64.883 63.200 0.015 0.000 0.935 103 S HN 0.836 nan 8.310 nan 0.000 0.551 104 A N 1.908 124.794 122.820 0.109 0.000 1.883 104 A HA 0.120 4.441 4.320 0.003 0.000 0.217 104 A C 2.413 179.921 177.584 -0.127 0.000 1.186 104 A CA 1.898 54.004 52.037 0.116 0.000 0.624 104 A CB -1.720 17.380 19.000 0.166 0.000 0.822 104 A HN 1.386 nan 8.150 nan 0.000 0.444 105 A N -0.649 122.126 122.820 -0.075 0.000 1.930 105 A HA -0.114 4.207 4.320 0.003 0.000 0.217 105 A C 1.928 179.427 177.584 -0.141 0.000 1.175 105 A CA 1.694 53.666 52.037 -0.107 0.000 0.627 105 A CB -0.372 18.594 19.000 -0.056 0.000 0.815 105 A HN 0.438 nan 8.150 nan 0.000 0.443 106 E N -0.255 119.882 120.200 -0.106 0.000 2.106 106 E HA -0.089 4.262 4.350 0.003 0.000 0.192 106 E C 2.159 178.672 176.600 -0.145 0.000 0.984 106 E CA 1.088 57.430 56.400 -0.097 0.000 0.806 106 E CB -0.834 28.834 29.700 -0.054 0.000 0.750 106 E HN 0.560 nan 8.360 nan 0.000 0.458 107 G N 0.965 109.637 108.800 -0.213 0.000 2.402 107 G HA2 -0.190 3.772 3.960 0.003 0.000 0.216 107 G HA3 -0.190 3.772 3.960 0.003 0.000 0.216 107 G C 1.853 176.401 174.900 -0.587 0.000 1.162 107 G CA 0.811 45.729 45.100 -0.304 0.000 0.777 107 G HN 0.178 nan 8.290 nan 0.000 0.539 108 V N 0.705 120.143 119.914 -0.794 0.000 2.295 108 V HA -0.185 3.936 4.120 0.003 0.000 0.246 108 V C 2.800 178.751 176.094 -0.239 0.000 1.049 108 V CA 2.235 64.223 62.300 -0.520 0.000 1.024 108 V CB -0.488 31.101 31.823 -0.390 0.000 0.648 108 V HN 0.408 nan 8.190 nan 0.000 0.447 109 R N 0.097 120.485 120.500 -0.186 0.000 2.083 109 R HA -0.181 4.161 4.340 0.003 0.000 0.237 109 R C 2.401 178.653 176.300 -0.081 0.000 1.137 109 R CA 1.839 57.875 56.100 -0.106 0.000 0.951 109 R CB -0.193 30.056 30.300 -0.085 0.000 0.851 109 R HN 0.390 nan 8.270 nan 0.000 0.434 110 R N -0.479 119.971 120.500 -0.084 0.000 2.316 110 R HA -0.021 4.320 4.340 0.003 0.000 0.202 110 R C 1.060 177.344 176.300 -0.027 0.000 1.029 110 R CA 1.427 57.500 56.100 -0.045 0.000 1.018 110 R CB 0.261 30.541 30.300 -0.033 0.000 0.888 110 R HN 0.374 nan 8.270 nan 0.000 0.471 111 T N -4.418 110.113 114.554 -0.038 0.000 3.228 111 T HA 0.354 4.706 4.350 0.003 0.000 0.278 111 T C 0.991 175.684 174.700 -0.012 0.000 1.014 111 T CA 0.149 62.247 62.100 -0.003 0.000 0.904 111 T CB 1.263 70.159 68.868 0.046 0.000 1.110 111 T HN 0.239 nan 8.240 nan 0.000 0.541 112 G N -0.109 108.675 108.800 -0.028 0.000 2.192 112 G HA2 0.352 4.314 3.960 0.003 0.000 0.193 112 G HA3 0.352 4.314 3.960 0.003 0.000 0.193 112 G C 0.723 175.605 174.900 -0.030 0.000 0.999 112 G CA -0.046 45.040 45.100 -0.022 0.000 0.659 112 G HN 1.816 nan 8.290 nan 0.000 0.503 113 G N -0.572 108.199 108.800 -0.048 0.000 2.710 113 G HA2 0.210 4.171 3.960 0.003 0.000 0.668 113 G HA3 0.210 4.171 3.960 0.003 0.000 0.668 113 G C -0.307 174.566 174.900 -0.044 0.000 1.320 113 G CA 0.396 45.465 45.100 -0.051 0.000 0.860 113 G HN 1.428 nan 8.290 nan 0.000 0.538 114 N N -0.429 118.247 118.700 -0.040 0.000 2.347 114 N HA 0.691 5.433 4.740 0.003 0.000 0.253 114 N C 0.934 176.435 175.510 -0.015 0.000 1.274 114 N CA 0.724 53.759 53.050 -0.026 0.000 0.941 114 N CB 0.790 39.262 38.487 -0.026 0.000 1.200 114 N HN 1.233 nan 8.380 nan 0.000 0.514 115 T N -2.713 111.837 114.554 -0.008 0.000 2.926 115 T HA 0.416 4.767 4.350 0.003 0.000 0.289 115 T C 0.016 174.713 174.700 -0.005 0.000 1.054 115 T CA -0.868 61.229 62.100 -0.005 0.000 1.015 115 T CB 0.725 69.592 68.868 -0.002 0.000 1.167 115 T HN 0.285 nan 8.240 nan 0.000 0.526 116 V N 1.022 120.933 119.914 -0.005 0.000 2.928 116 V HA 0.198 4.320 4.120 0.003 0.000 0.307 116 V C 0.682 176.775 176.094 -0.002 0.000 1.105 116 V CA -0.066 62.232 62.300 -0.004 0.000 1.223 116 V CB 0.416 32.236 31.823 -0.004 0.000 0.930 116 V HN 0.924 nan 8.190 nan 0.000 0.499 117 R N 6.582 127.080 120.500 -0.002 0.000 2.233 117 R HA 0.353 4.695 4.340 0.003 0.000 0.334 117 R C -1.717 174.582 176.300 -0.001 0.000 1.037 117 R CA -1.482 54.618 56.100 -0.000 0.000 0.920 117 R CB 1.083 31.383 30.300 0.000 0.000 1.137 117 R HN 0.650 nan 8.270 nan 0.000 0.492 118 P HA -0.115 nan 4.420 nan 0.000 0.216 118 P C -0.330 176.969 177.300 -0.001 0.000 1.150 118 P CA 1.170 64.268 63.100 -0.002 0.000 0.837 118 P CB 0.274 31.972 31.700 -0.002 0.000 0.786 119 L N -1.191 120.032 121.223 -0.001 0.000 2.386 119 L HA 0.223 4.565 4.340 0.003 0.000 0.271 119 L C 1.088 177.958 176.870 0.000 0.000 0.993 119 L CA -0.911 53.928 54.840 -0.001 0.000 0.819 119 L CB 2.013 44.071 42.059 -0.001 0.000 1.294 119 L HN -0.228 nan 8.230 nan 0.000 0.414 120 L N 2.579 123.802 121.223 0.000 0.000 2.127 120 L HA -0.128 4.214 4.340 0.003 0.000 0.211 120 L C 2.195 179.065 176.870 0.001 0.000 1.089 120 L CA 2.238 57.079 54.840 0.000 0.000 0.757 120 L CB -0.698 41.361 42.059 0.000 0.000 0.899 120 L HN 0.886 nan 8.230 nan 0.000 0.434 121 A N -1.339 121.482 122.820 0.001 0.000 2.238 121 A HA 0.347 4.669 4.320 0.003 0.000 0.208 121 A C 1.196 178.781 177.584 0.002 0.000 1.177 121 A CA 0.589 52.627 52.037 0.001 0.000 0.804 121 A CB -0.611 18.389 19.000 0.001 0.000 0.823 121 A HN 0.442 nan 8.150 nan 0.000 0.482 122 G N -0.518 108.283 108.800 0.002 0.000 2.735 122 G HA2 0.585 4.547 3.960 0.003 0.000 0.301 122 G HA3 0.585 4.547 3.960 0.003 0.000 0.301 122 G C -2.962 171.941 174.900 0.004 0.000 1.279 122 G CA -1.651 43.450 45.100 0.002 0.000 1.019 122 G HN 0.076 nan 8.290 nan 0.000 0.497 123 P HA 0.296 nan 4.420 nan 0.000 0.276 123 P C -1.176 176.128 177.300 0.008 0.000 1.252 123 P CA -0.279 62.826 63.100 0.008 0.000 0.802 123 P CB 1.604 33.310 31.700 0.009 0.000 1.035 124 D N -1.037 119.370 120.400 0.012 0.000 2.621 124 D HA 0.248 4.890 4.640 0.003 0.000 0.255 124 D C 1.202 177.515 176.300 0.022 0.000 1.122 124 D CA -0.933 53.074 54.000 0.012 0.000 1.096 124 D CB 0.712 41.516 40.800 0.007 0.000 1.282 124 D HN 0.236 nan 8.370 nan 0.000 0.619 125 R N -0.403 120.111 120.500 0.022 0.000 2.091 125 R HA -0.142 4.200 4.340 0.003 0.000 0.238 125 R C 1.939 178.282 176.300 0.071 0.000 1.136 125 R CA 1.761 57.885 56.100 0.041 0.000 0.959 125 R CB -0.637 29.681 30.300 0.030 0.000 0.856 125 R HN 0.547 nan 8.270 nan 0.000 0.437 126 A N 0.579 123.425 122.820 0.043 0.000 1.940 126 A HA -0.218 4.103 4.320 0.003 0.000 0.219 126 A C 1.987 179.625 177.584 0.090 0.000 1.176 126 A CA 1.827 53.893 52.037 0.048 0.000 0.631 126 A CB -0.500 18.502 19.000 0.004 0.000 0.814 126 A HN 0.460 nan 8.150 nan 0.000 0.446 127 E N 0.291 120.528 120.200 0.062 0.000 2.107 127 E HA -0.109 4.243 4.350 0.003 0.000 0.191 127 E C 1.898 178.537 176.600 0.065 0.000 0.982 127 E CA 1.597 58.031 56.400 0.057 0.000 0.809 127 E CB -0.228 29.491 29.700 0.033 0.000 0.756 127 E HN 0.622 nan 8.360 nan 0.000 0.459 128 K N -0.875 119.564 120.400 0.064 0.000 2.097 128 K HA -0.175 4.146 4.320 0.003 0.000 0.206 128 K C 2.138 178.776 176.600 0.064 0.000 1.049 128 K CA 1.376 57.692 56.287 0.047 0.000 0.933 128 K CB -0.375 32.146 32.500 0.035 0.000 0.717 128 K HN 0.195 nan 8.250 nan 0.000 0.442 129 Y N 1.896 122.197 120.300 0.002 0.000 2.181 129 Y HA -0.173 4.379 4.550 0.003 0.000 0.288 129 Y C 2.172 178.083 175.900 0.017 0.000 1.146 129 Y CA 1.389 59.495 58.100 0.011 0.000 1.164 129 Y CB 0.070 38.537 38.460 0.011 0.000 0.982 129 Y HN -0.074 nan 8.280 nan 0.000 0.515 130 R N -0.408 120.222 120.500 0.217 0.000 2.091 130 R HA -0.186 4.156 4.340 0.003 0.000 0.238 130 R C 2.468 178.794 176.300 0.045 0.000 1.136 130 R CA 1.181 57.364 56.100 0.137 0.000 0.959 130 R CB -0.586 29.775 30.300 0.102 0.000 0.856 130 R HN 0.422 nan 8.270 nan 0.000 0.437 131 A N 1.083 123.914 122.820 0.018 0.000 1.902 131 A HA -0.158 4.164 4.320 0.003 0.000 0.217 131 A C 2.070 179.622 177.584 -0.054 0.000 1.181 131 A CA 1.020 53.049 52.037 -0.014 0.000 0.623 131 A CB -0.477 18.516 19.000 -0.012 0.000 0.818 131 A HN 0.246 nan 8.150 nan 0.000 0.443 132 L N -0.549 120.613 121.223 -0.101 0.000 2.012 132 L HA -0.179 4.163 4.340 0.003 0.000 0.210 132 L C 2.555 179.334 176.870 -0.152 0.000 1.073 132 L CA 2.672 57.416 54.840 -0.160 0.000 0.748 132 L CB -0.456 41.437 42.059 -0.275 0.000 0.891 132 L HN 0.559 nan 8.230 nan 0.000 0.431 133 M N -0.987 118.521 119.600 -0.153 0.000 2.080 133 M HA -0.235 4.247 4.480 0.003 0.000 0.260 133 M C 2.146 178.435 176.300 -0.019 0.000 1.068 133 M CA 2.260 57.532 55.300 -0.046 0.000 1.109 133 M CB -0.243 32.391 32.600 0.057 0.000 1.342 133 M HN 0.351 nan 8.290 nan 0.000 0.405 134 A N 0.420 123.229 122.820 -0.017 0.000 1.940 134 A HA -0.197 4.125 4.320 0.003 0.000 0.219 134 A C 2.043 179.599 177.584 -0.047 0.000 1.176 134 A CA 2.039 54.066 52.037 -0.016 0.000 0.631 134 A CB -0.554 18.442 19.000 -0.007 0.000 0.814 134 A HN 0.653 nan 8.150 nan 0.000 0.446 135 K N -1.324 119.032 120.400 -0.073 0.000 2.137 135 K HA 0.032 4.354 4.320 0.003 0.000 0.202 135 K C 2.196 178.696 176.600 -0.166 0.000 1.052 135 K CA 0.714 56.943 56.287 -0.097 0.000 0.961 135 K CB -0.039 32.410 32.500 -0.085 0.000 0.741 135 K HN 0.205 nan 8.250 nan 0.000 0.452 136 R N 0.481 120.849 120.500 -0.219 0.000 2.090 136 R HA 0.149 4.491 4.340 0.003 0.000 0.219 136 R C 2.308 178.241 176.300 -0.611 0.000 1.100 136 R CA 0.999 56.820 56.100 -0.465 0.000 0.991 136 R CB -0.615 29.425 30.300 -0.433 0.000 0.893 136 R HN 0.132 nan 8.270 nan 0.000 0.443 137 A N 2.242 124.919 122.820 -0.237 0.000 1.908 137 A HA -0.101 4.220 4.320 0.003 0.000 0.218 137 A C -0.542 176.972 177.584 -0.117 0.000 1.181 137 A CA 1.303 53.311 52.037 -0.048 0.000 0.627 137 A CB -1.408 17.691 19.000 0.166 0.000 0.818 137 A HN 0.188 nan 8.150 nan 0.000 0.445 138 P HA -0.107 nan 4.420 nan 0.000 0.218 138 P C 1.344 178.557 177.300 -0.145 0.000 1.149 138 P CA 0.798 63.845 63.100 -0.088 0.000 0.817 138 P CB -0.115 31.544 31.700 -0.068 0.000 0.785 139 L N -2.889 118.176 121.223 -0.262 0.000 2.109 139 L HA -0.139 4.203 4.340 0.003 0.000 0.207 139 L C 2.380 179.101 176.870 -0.248 0.000 1.086 139 L CA 1.284 55.969 54.840 -0.258 0.000 0.760 139 L CB -1.044 40.830 42.059 -0.309 0.000 0.910 139 L HN -0.033 nan 8.230 nan 0.000 0.437 140 Y N 0.091 120.194 120.300 -0.327 0.000 2.200 140 Y HA -0.212 4.340 4.550 0.003 0.000 0.290 140 Y C 2.807 178.378 175.900 -0.547 0.000 1.137 140 Y CA 0.962 58.706 58.100 -0.593 0.000 1.163 140 Y CB -0.742 36.958 38.460 -1.267 0.000 0.988 140 Y HN 0.055 nan 8.280 nan 0.000 0.518 141 R N 0.657 121.014 120.500 -0.237 0.000 2.081 141 R HA -0.123 4.219 4.340 0.003 0.000 0.235 141 R C 2.276 178.590 176.300 0.023 0.000 1.131 141 R CA 1.408 57.521 56.100 0.022 0.000 0.960 141 R CB -0.193 30.173 30.300 0.109 0.000 0.856 141 R HN 0.212 nan 8.270 nan 0.000 0.436 142 R N -0.560 119.929 120.500 -0.019 0.000 2.083 142 R HA -0.105 4.237 4.340 0.003 0.000 0.237 142 R C 2.134 178.442 176.300 0.013 0.000 1.137 142 R CA 1.844 57.942 56.100 -0.003 0.000 0.951 142 R CB -0.395 29.890 30.300 -0.024 0.000 0.851 142 R HN 0.324 nan 8.270 nan 0.000 0.434 143 V N -1.971 117.948 119.914 0.008 0.000 3.306 143 V HA 0.271 4.392 4.120 0.003 0.000 0.264 143 V C 0.923 177.050 176.094 0.056 0.000 1.149 143 V CA 0.309 62.629 62.300 0.033 0.000 1.143 143 V CB -0.562 31.283 31.823 0.037 0.000 0.767 143 V HN 0.166 nan 8.190 nan 0.000 0.476 144 A N 1.546 124.407 122.820 0.068 0.000 2.425 144 A HA 0.484 4.806 4.320 0.003 0.000 0.242 144 A C 1.296 178.938 177.584 0.097 0.000 1.077 144 A CA 0.617 52.720 52.037 0.109 0.000 0.781 144 A CB 0.328 19.443 19.000 0.191 0.000 1.020 144 A HN 0.792 nan 8.150 nan 0.000 0.494 145 T N -1.001 113.612 114.554 0.097 0.000 2.985 145 T HA 0.421 4.772 4.350 0.003 0.000 0.254 145 T C 0.276 175.027 174.700 0.085 0.000 1.021 145 T CA 0.318 62.466 62.100 0.080 0.000 0.957 145 T CB -0.089 68.819 68.868 0.067 0.000 1.047 145 T HN 0.633 nan 8.240 nan 0.000 0.511 146 M N 1.318 120.981 119.600 0.105 0.000 2.378 146 M HA 0.523 5.004 4.480 0.003 0.000 0.289 146 M C -1.959 174.419 176.300 0.130 0.000 1.136 146 M CA -0.625 54.740 55.300 0.108 0.000 0.917 146 M CB 2.524 35.184 32.600 0.099 0.000 1.669 146 M HN -0.038 nan 8.290 nan 0.000 0.461 147 R N 2.993 123.558 120.500 0.110 0.000 2.534 147 R HA 0.770 5.111 4.340 0.003 0.000 0.301 147 R C -1.580 174.704 176.300 -0.028 0.000 0.961 147 R CA -0.872 55.254 56.100 0.045 0.000 0.871 147 R CB 2.467 32.791 30.300 0.040 0.000 1.170 147 R HN 0.494 nan 8.270 nan 0.000 0.446 148 V N 2.017 121.848 119.914 -0.137 0.000 2.525 148 V HA 0.119 4.241 4.120 0.003 0.000 0.299 148 V C -0.482 175.452 176.094 -0.267 0.000 1.034 148 V CA -0.948 61.208 62.300 -0.239 0.000 0.863 148 V CB 1.873 33.581 31.823 -0.192 0.000 0.999 148 V HN 0.646 nan 8.190 nan 0.000 0.423 149 D N 3.450 123.693 120.400 -0.262 0.000 2.339 149 D HA 0.127 4.769 4.640 0.003 0.000 0.256 149 D C 1.208 177.402 176.300 -0.176 0.000 1.214 149 D CA 0.334 54.214 54.000 -0.201 0.000 0.877 149 D CB 1.870 42.580 40.800 -0.150 0.000 1.111 149 D HN 0.779 nan 8.370 nan 0.000 0.478 150 T N 0.539 115.009 114.554 -0.141 0.000 3.069 150 T HA 0.052 4.404 4.350 0.003 0.000 0.252 150 T C 1.209 175.866 174.700 -0.072 0.000 1.053 150 T CA -0.242 61.797 62.100 -0.101 0.000 0.964 150 T CB 0.021 68.840 68.868 -0.081 0.000 1.005 150 T HN 0.200 nan 8.240 nan 0.000 0.532 151 N N 2.413 121.071 118.700 -0.070 0.000 2.166 151 N HA -0.020 4.722 4.740 0.003 0.000 0.186 151 N C 1.459 176.942 175.510 -0.044 0.000 1.019 151 N CA 1.050 54.070 53.050 -0.050 0.000 0.856 151 N CB -0.041 38.420 38.487 -0.044 0.000 0.993 151 N HN 0.538 nan 8.380 nan 0.000 0.426 152 R N -0.155 120.315 120.500 -0.049 0.000 2.600 152 R HA 0.277 4.619 4.340 0.003 0.000 0.392 152 R C -0.214 176.063 176.300 -0.039 0.000 1.032 152 R CA -0.169 55.908 56.100 -0.038 0.000 1.139 152 R CB 1.003 31.283 30.300 -0.033 0.000 1.400 152 R HN -0.027 nan 8.270 nan 0.000 0.566 153 R N 1.700 122.170 120.500 -0.049 0.000 2.445 153 R HA 0.180 4.522 4.340 0.003 0.000 0.308 153 R C -0.400 175.879 176.300 -0.034 0.000 0.961 153 R CA -0.889 55.185 56.100 -0.043 0.000 0.862 153 R CB 1.240 31.500 30.300 -0.065 0.000 1.144 153 R HN 0.114 nan 8.270 nan 0.000 0.447 154 N N 2.927 121.614 118.700 -0.021 0.000 2.326 154 N HA 0.086 4.827 4.740 0.003 0.000 0.239 154 N C -2.076 173.426 175.510 -0.013 0.000 1.301 154 N CA -1.274 51.766 53.050 -0.016 0.000 0.909 154 N CB 0.194 38.675 38.487 -0.010 0.000 1.156 154 N HN 0.122 nan 8.380 nan 0.000 0.462 155 P HA -0.087 nan 4.420 nan 0.000 0.216 155 P C 1.350 178.652 177.300 0.002 0.000 1.153 155 P CA 2.086 65.183 63.100 -0.005 0.000 0.858 155 P CB -0.234 31.465 31.700 -0.002 0.000 0.789 156 G N -0.044 108.758 108.800 0.004 0.000 2.440 156 G HA2 -0.260 3.702 3.960 0.003 0.000 0.218 156 G HA3 -0.260 3.702 3.960 0.003 0.000 0.218 156 G C 1.655 176.565 174.900 0.017 0.000 1.154 156 G CA 0.973 46.079 45.100 0.010 0.000 0.767 156 G HN 0.340 nan 8.290 nan 0.000 0.552 157 A N 0.068 122.896 122.820 0.013 0.000 1.930 157 A HA 0.115 4.437 4.320 0.003 0.000 0.217 157 A C 2.603 180.208 177.584 0.036 0.000 1.175 157 A CA 1.712 53.763 52.037 0.023 0.000 0.627 157 A CB -0.560 18.446 19.000 0.010 0.000 0.815 157 A HN 0.248 nan 8.150 nan 0.000 0.443 158 V N -0.343 119.576 119.914 0.009 0.000 2.287 158 V HA -0.246 3.876 4.120 0.003 0.000 0.248 158 V C 2.578 178.704 176.094 0.054 0.000 1.053 158 V CA 2.093 64.395 62.300 0.004 0.000 1.027 158 V CB -0.812 30.997 31.823 -0.024 0.000 0.646 158 V HN 0.375 nan 8.190 nan 0.000 0.447 159 V N -0.261 119.677 119.914 0.039 0.000 2.343 159 V HA -0.253 3.868 4.120 0.003 0.000 0.247 159 V C 2.587 178.714 176.094 0.054 0.000 1.051 159 V CA 2.045 64.371 62.300 0.043 0.000 1.036 159 V CB -0.790 31.049 31.823 0.027 0.000 0.654 159 V HN 0.461 nan 8.190 nan 0.000 0.451 160 R N -0.794 119.738 120.500 0.053 0.000 2.105 160 R HA -0.215 4.127 4.340 0.003 0.000 0.239 160 R C 2.309 178.648 176.300 0.065 0.000 1.135 160 R CA 1.996 58.125 56.100 0.047 0.000 0.967 160 R CB -0.526 29.797 30.300 0.038 0.000 0.861 160 R HN 0.690 nan 8.270 nan 0.000 0.442 161 H N 0.578 119.646 119.070 -0.004 0.000 2.321 161 H HA -0.046 4.511 4.556 0.003 0.000 0.300 161 H C 1.962 177.290 175.328 -0.001 0.000 1.087 161 H CA 1.879 57.925 56.048 -0.004 0.000 1.319 161 H CB 0.008 29.765 29.762 -0.008 0.000 1.379 161 H HN 0.074 nan 8.280 nan 0.000 0.501 162 I N 0.046 120.716 120.570 0.168 0.000 2.179 162 I HA -0.268 3.904 4.170 0.003 0.000 0.242 162 I C 2.219 178.351 176.117 0.025 0.000 1.088 162 I CA 1.020 62.378 61.300 0.097 0.000 1.357 162 I CB -0.252 37.802 38.000 0.090 0.000 1.051 162 I HN 0.292 nan 8.210 nan 0.000 0.409 163 L N 0.044 121.279 121.223 0.020 0.000 2.079 163 L HA -0.228 4.114 4.340 0.003 0.000 0.210 163 L C 2.534 179.392 176.870 -0.020 0.000 1.081 163 L CA 1.277 56.118 54.840 0.003 0.000 0.752 163 L CB -0.586 41.476 42.059 0.006 0.000 0.896 163 L HN 0.193 nan 8.230 nan 0.000 0.433 164 S N -0.584 115.088 115.700 -0.045 0.000 2.500 164 S HA -0.085 4.386 4.470 0.003 0.000 0.239 164 S C 1.557 176.106 174.600 -0.083 0.000 0.989 164 S CA 0.982 59.138 58.200 -0.072 0.000 0.951 164 S CB -0.166 62.968 63.200 -0.109 0.000 0.759 164 S HN 0.410 nan 8.310 nan 0.000 0.523 165 R N -0.160 120.295 120.500 -0.076 0.000 2.565 165 R HA 0.392 4.734 4.340 0.003 0.000 0.347 165 R C 0.257 176.545 176.300 -0.019 0.000 1.010 165 R CA 0.036 56.101 56.100 -0.057 0.000 1.126 165 R CB 0.448 30.703 30.300 -0.075 0.000 1.331 165 R HN 0.248 nan 8.270 nan 0.000 0.552 166 L N 0.751 121.967 121.223 -0.013 0.000 3.229 166 L HA 0.256 4.598 4.340 0.003 0.000 0.286 166 L C -0.172 176.696 176.870 -0.004 0.000 1.239 166 L CA -0.019 54.821 54.840 0.000 0.000 1.035 166 L CB 0.766 42.830 42.059 0.010 0.000 1.408 166 L HN 0.142 nan 8.230 nan 0.000 0.593 167 Q N 0.639 120.433 119.800 -0.011 0.000 2.421 167 Q HA 0.267 4.609 4.340 0.003 0.000 0.255 167 Q C -0.564 175.430 176.000 -0.009 0.000 1.013 167 Q CA 0.125 55.921 55.803 -0.011 0.000 0.895 167 Q CB 2.107 30.836 28.738 -0.016 0.000 1.271 167 Q HN -0.028 nan 8.270 nan 0.000 0.460 168 V N 3.406 123.314 119.914 -0.009 0.000 2.398 168 V HA 0.261 4.382 4.120 0.003 0.000 0.282 168 V C -2.059 174.029 176.094 -0.010 0.000 1.014 168 V CA -1.574 60.721 62.300 -0.008 0.000 0.838 168 V CB 1.013 32.832 31.823 -0.007 0.000 1.018 168 V HN 0.748 nan 8.190 nan 0.000 0.432 169 P HA 0.245 nan 4.420 nan 0.000 0.271 169 P C -0.216 177.077 177.300 -0.011 0.000 1.216 169 P CA 0.045 63.138 63.100 -0.012 0.000 0.776 169 P CB 0.934 32.627 31.700 -0.012 0.000 0.881 170 S N 2.231 117.922 115.700 -0.015 0.000 2.489 170 S HA 0.333 4.804 4.470 0.003 0.000 0.277 170 S C -1.482 173.111 174.600 -0.013 0.000 1.230 170 S CA -1.362 56.829 58.200 -0.015 0.000 1.053 170 S CB 0.303 63.489 63.200 -0.023 0.000 0.955 170 S HN 0.210 nan 8.310 nan 0.000 0.488 171 P HA -0.008 nan 4.420 nan 0.000 0.223 171 P C 0.888 178.190 177.300 0.003 0.000 1.151 171 P CA 0.583 63.683 63.100 0.001 0.000 0.787 171 P CB -0.003 31.701 31.700 0.007 0.000 0.788 172 S N -1.447 114.252 115.700 -0.002 0.000 2.634 172 S HA 0.068 4.539 4.470 0.003 0.000 0.221 172 S C 1.712 176.270 174.600 -0.069 0.000 0.952 172 S CA -0.327 57.868 58.200 -0.009 0.000 0.930 172 S CB -0.647 62.562 63.200 0.016 0.000 0.780 172 S HN 0.137 nan 8.310 nan 0.000 0.498 173 E N 2.035 122.204 120.200 -0.053 0.000 2.049 173 E HA -0.224 4.128 4.350 0.003 0.000 0.198 173 E C 2.134 178.692 176.600 -0.070 0.000 1.007 173 E CA 1.503 57.865 56.400 -0.065 0.000 0.809 173 E CB -0.560 29.116 29.700 -0.041 0.000 0.749 173 E HN 0.694 nan 8.360 nan 0.000 0.450 174 A N 1.183 123.977 122.820 -0.044 0.000 1.883 174 A HA -0.144 4.178 4.320 0.003 0.000 0.217 174 A C 2.444 180.000 177.584 -0.046 0.000 1.186 174 A CA 2.212 54.225 52.037 -0.039 0.000 0.624 174 A CB -0.976 18.012 19.000 -0.019 0.000 0.822 174 A HN 0.459 nan 8.150 nan 0.000 0.444 175 A N -1.213 121.601 122.820 -0.011 0.000 1.972 175 A HA -0.071 4.251 4.320 0.003 0.000 0.219 175 A C 2.261 179.842 177.584 -0.004 0.000 1.169 175 A CA 2.241 54.324 52.037 0.077 0.000 0.635 175 A CB -1.211 17.932 19.000 0.238 0.000 0.810 175 A HN 0.449 nan 8.150 nan 0.000 0.446 176 T N 0.465 114.873 114.554 -0.244 0.000 2.746 176 T HA -0.081 4.271 4.350 0.003 0.000 0.267 176 T C 1.719 176.353 174.700 -0.111 0.000 1.039 176 T CA 1.406 63.316 62.100 -0.317 0.000 1.142 176 T CB -0.361 68.319 68.868 -0.314 0.000 0.866 176 T HN 0.389 nan 8.240 nan 0.000 0.444 177 L N 0.577 121.742 121.223 -0.097 0.000 2.191 177 L HA -0.049 4.293 4.340 0.003 0.000 0.212 177 L C 2.382 179.192 176.870 -0.100 0.000 1.103 177 L CA 1.251 56.045 54.840 -0.076 0.000 0.769 177 L CB -0.398 41.621 42.059 -0.067 0.000 0.908 177 L HN 0.331 nan 8.230 nan 0.000 0.438 178 E N -1.834 118.259 120.200 -0.178 0.000 2.474 178 E HA 0.060 4.412 4.350 0.003 0.000 0.194 178 E C 0.014 176.299 176.600 -0.524 0.000 1.041 178 E CA 0.058 56.239 56.400 -0.365 0.000 0.874 178 E CB 0.375 29.763 29.700 -0.520 0.000 0.914 178 E HN 0.477 nan 8.360 nan 0.000 0.498 183 H N 0.000 119.109 119.070 0.065 0.000 2.539 183 H HA 0.000 4.557 4.556 0.002 0.000 0.296 183 H CA 0.000 56.079 56.048 0.052 0.000 1.023 183 H CB 0.000 29.831 29.762 0.114 0.000 1.292 183 H HN 0.000 nan 8.280 nan 0.000 0.496